Ag SnO_2是一种较为理想的Ag Cd O替代材料,但由于其中SnO_2近乎绝缘,使得触头材料的接触电阻增大,故改善SnO_2的导电性是急需解决的重大难题。采用基于密度泛函理论的第一性原理赝势法,通过建模的方法,分别建立不同比例(50%、25%、16....Ag SnO_2是一种较为理想的Ag Cd O替代材料,但由于其中SnO_2近乎绝缘,使得触头材料的接触电阻增大,故改善SnO_2的导电性是急需解决的重大难题。采用基于密度泛函理论的第一性原理赝势法,通过建模的方法,分别建立不同比例(50%、25%、16.67%、12.5%、8.34%)La掺杂的SnO_2晶胞模型,并计算分析其晶格常数、电荷布居、能带结构和态密度等性质。结果表明,La掺杂后触头材料中的SnO_2仍属于直接带隙半导体材料,但其禁带宽度变小,载流子浓度变大,使得材料的导电性增强。当La掺杂比为16.67%时导电性最佳。展开更多
The experiment of Nd： YAG pulsed laser self-fluxing welding for 304 stainless steel/Ti6Al4V titanium alloy dissimilar metal was carried out. The microstructure properties of welded joint were analyzed by SEM, EDS and...The experiment of Nd： YAG pulsed laser self-fluxing welding for 304 stainless steel/Ti6Al4V titanium alloy dissimilar metal was carried out. The microstructure properties of welded joint were analyzed by SEM, EDS and XRD. The equilibrium lattice constants, enthalpies of formation, cohesive energies, mechanical properties, Debye temperatures and valence electron structures of Ti-Fe intermetallic compounds （IMCs） were calculated by the first principle pseudopotential plane wave method based on density functional theory （DFT）. According to the thermodynamic data of Ti-Fe-Cr compounds, the Gibbs free energy per mole of compound at different temperatures was calculated and their thermal stability was compared. The results show that there are no macroscopic cracks in the welded joints, and the IMCs distributed evenly along the welding interface exhibits 3 distinct layers of microstructure with different colors. The welds interface generates IMCs of TiFe, TiFe 2 and a small amount of Ti 5Cr 7Fe 17 IMCs. Ti-Fe IMCs with high thermodynamic stability and easy alloying formation. The results of Gibbs free energies show that the sequence of precipitates in the interface is Ti 5Cr 7Fe 17 , TiFe 2 and TiFe in high temperature during the metallurgical reaction. The G/B values of Ti-Fe IMCs are greater than the critical value of 0.5, indicating that it is an intrinsic brittleness.展开更多
文摘Ag SnO_2是一种较为理想的Ag Cd O替代材料,但由于其中SnO_2近乎绝缘,使得触头材料的接触电阻增大,故改善SnO_2的导电性是急需解决的重大难题。采用基于密度泛函理论的第一性原理赝势法,通过建模的方法,分别建立不同比例(50%、25%、16.67%、12.5%、8.34%)La掺杂的SnO_2晶胞模型,并计算分析其晶格常数、电荷布居、能带结构和态密度等性质。结果表明,La掺杂后触头材料中的SnO_2仍属于直接带隙半导体材料,但其禁带宽度变小,载流子浓度变大,使得材料的导电性增强。当La掺杂比为16.67%时导电性最佳。
基金supported by the National High Technology Research and Development Program of China(Grant No.2013AA041003)the National Natural Science Foundation of China(Grant No.51365039)
文摘The experiment of Nd： YAG pulsed laser self-fluxing welding for 304 stainless steel/Ti6Al4V titanium alloy dissimilar metal was carried out. The microstructure properties of welded joint were analyzed by SEM, EDS and XRD. The equilibrium lattice constants, enthalpies of formation, cohesive energies, mechanical properties, Debye temperatures and valence electron structures of Ti-Fe intermetallic compounds （IMCs） were calculated by the first principle pseudopotential plane wave method based on density functional theory （DFT）. According to the thermodynamic data of Ti-Fe-Cr compounds, the Gibbs free energy per mole of compound at different temperatures was calculated and their thermal stability was compared. The results show that there are no macroscopic cracks in the welded joints, and the IMCs distributed evenly along the welding interface exhibits 3 distinct layers of microstructure with different colors. The welds interface generates IMCs of TiFe, TiFe 2 and a small amount of Ti 5Cr 7Fe 17 IMCs. Ti-Fe IMCs with high thermodynamic stability and easy alloying formation. The results of Gibbs free energies show that the sequence of precipitates in the interface is Ti 5Cr 7Fe 17 , TiFe 2 and TiFe in high temperature during the metallurgical reaction. The G/B values of Ti-Fe IMCs are greater than the critical value of 0.5, indicating that it is an intrinsic brittleness.
